GENERAL INFO

Title: 000063494
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43645
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 16 N 4 O 1 S 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1424.46857033 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2700 0.6178 -1.8361 1.9560

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.1847 -144.3691 -155.0908 0.4880 -14.1185 0.4295

JOB |

Energies

Energy Value Units
SCF Done: -1424.46861485 Eh
Zero-point correction 0.308666 Eh
Thermal correction to Energy 0.330346 Eh
Thermal correction to Enthalpy 0.331290 Eh
Thermal correction to Gibbs Free Energy 0.255193 Eh
Sum of electronic and zero-point Energies -1424.159949 Eh
Sum of electronic and thermal Energies -1424.138269 Eh
Sum of electronic and thermal Enthalpies -1424.137325 Eh
Sum of electronic and thermal Free Energies -1424.213422 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3725 0.6676 1.8007 1.9563

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.5355 -144.0241 -157.3733 -2.1584 -10.7591 0.2583

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